Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2
Kesong Yang, Ying Dai, Baibiao Huang, and Yuanping Feng
TL;DR
This study uses first-principles calculations to demonstrate that oxygen vacancies induce local magnetic moments and antiferromagnetism in anatase and rutile TiO2, aligning with experimental observations.
Contribution
It provides a theoretical explanation for antiferromagnetism in oxygen-deficient TiO2 using GGA+U calculations, highlighting the role of Ti3+ ions.
Findings
Oxygen vacancies create Ti3+ ions with magnetic moments.
Ti3+ ions form stable antiferromagnetic pairs.
Results agree with experimental antiferromagnetic behavior.
Abstract
We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 79, 113201 (2009)]. Results of our first-principles GGA+U calculations reveal that an oxygen vacancy converts two Ti4+ ions to two Ti3+ ions in anatase phase, which results in a local magnetic moment of 1.0 per Ti3+. The two Ti3+ ions, however, form a stable antiferromagnetic state, and similar antiferromagnetism is also observed in oxygen-deficient rutile phase TiO2. The calculated results are in good agreement with the experimentally observed antiferromagnetic-like behavior in oxygen-deficient Ti-O systems.
Peer Reviews
No public reviews on file for this paper yet. If you reviewed it on a platform where reviews are public (OpenReview, ICLR, NeurIPS, ICML), you can paste yours below so the community can read it here.
Videos
No videos yet. Explain this paper in a talk, walkthrough, or lecture? Add one.